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

C20H34N2O6S3 — CID 126710538

IUPAC(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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@H](C)OC(C)C)cc21
InChIInChI=1S/C20H34N2O6S3/c1-8-20(7,18(23)14(6)28-12(3)4)22-31(26,27)17-11-15-16(21-9-2)10-13(5)30(24,25)19(15)29-17/h11-14,16,21-22H,8-10H2,1-7H3/t13-,14-,16-,20?/m0/s1
InChIKeyOBUXIKHDWXYFPW-WHPCDWKYSA-N
MW494.70 g/mol
LogP2.79
Rot. Bonds10

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

(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 126710538) has the molecular formula C20H34N2O6S3 and a molecular weight of 494.70 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID126710538
Molecular FormulaC20H34N2O6S3
Molecular Weight494.70 g/mol
Exact Mass494.16
IUPAC Name(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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@H](C)OC(C)C)cc21
InChIInChI=1S/C20H34N2O6S3/c1-8-20(7,18(23)14(6)28-12(3)4)22-31(26,27)17-11-15-16(21-9-2)10-13(5)30(24,25)19(15)29-17/h11-14,16,21-22H,8-10H2,1-7H3/t13-,14-,16-,20?/m0/s1
InChIKeyOBUXIKHDWXYFPW-WHPCDWKYSA-N
XLogP2.79
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 67692512
CID 67692512
CID 67692874
CID 67692874
CID 67692877
CID 67692877
CID 67693279
CID 67693279
CID 67795852
CID 67795852
CID 86747813
CID 86747813
CID 123190000
CID 123190000
CID 123918159
CID 123918159
CID 126705750
CID 126705750
CID 126705773
CID 126705773
CID 126705774
CID 126705774
CID 126705777
CID 126705777

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 126710538) is (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-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@H](C)OC(C)C)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is OBUXIKHDWXYFPW-WHPCDWKYSA-N. The full InChI is InChI=1S/C20H34N2O6S3/c1-8-20(7,18(23)14(6)28-12(3)4)22-31(26,27)17-11-15-16(21-9-2)10-13(5)30(24,25)19(15)29-17/h11-14,16,21-22H,8-10H2,1-7H3/t13-,14-,16-,20?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 494.70 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 126710538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).