(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C30H52N2O7S3 — CID 134220266

IUPAC(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)C(C)OC(C)(CC)C(=O)C(C)(C)C(C)(C)CC)cc21
InChIInChI=1S/C30H52N2O7S3/c1-13-27(7,8)28(9,10)26(34)30(12,15-3)39-20(6)24(33)29(11,14-2)32-42(37,38)23-18-21-22(31-16-4)17-19(5)41(35,36)25(21)40-23/h18-20,22,31-32H,13-17H2,1-12H3/t19-,20?,22-,29?,30?/m0/s1
InChIKeyVSQADDRIVVPYCL-VQOJXKCHSA-N
MW648.95 g/mol
LogP5.59
Rot. Bonds15

About (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134220266) has the molecular formula C30H52N2O7S3 and a molecular weight of 648.95 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134220266
Molecular FormulaC30H52N2O7S3
Molecular Weight648.95 g/mol
Exact Mass648.29
IUPAC Name(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)C(C)OC(C)(CC)C(=O)C(C)(C)C(C)(C)CC)cc21
InChIInChI=1S/C30H52N2O7S3/c1-13-27(7,8)28(9,10)26(34)30(12,15-3)39-20(6)24(33)29(11,14-2)32-42(37,38)23-18-21-22(31-16-4)17-19(5)41(35,36)25(21)40-23/h18-20,22,31-32H,13-17H2,1-12H3/t19-,20?,22-,29?,30?/m0/s1
InChIKeyVSQADDRIVVPYCL-VQOJXKCHSA-N
XLogP5.59
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134220266) is (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)C(C)OC(C)(CC)C(=O)C(C)(C)C(C)(C)CC)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is VSQADDRIVVPYCL-VQOJXKCHSA-N. The full InChI is InChI=1S/C30H52N2O7S3/c1-13-27(7,8)28(9,10)26(34)30(12,15-3)39-20(6)24(33)29(11,14-2)32-42(37,38)23-18-21-22(31-16-4)17-19(5)41(35,36)25(21)40-23/h18-20,22,31-32H,13-17H2,1-12H3/t19-,20?,22-,29?,30?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 648.95 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 134220266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).