[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

About [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (PubChem CID 163985676) has the molecular formula C23H29N6O2S+ and a molecular weight of 453.59 g/mol. Its IUPAC name is [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

Molecular Properties

Compound Name	[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
PubChem CID	163985676
Molecular Formula	C23H29N6O2S+
Molecular Weight	453.59 g/mol
Exact Mass	453.21
IUPAC Name	[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
SMILES	COc1cc(N)c(C=[NH2+])cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C(C)C)C3
InChI	InChI=1S/C23H28N6O2S/c1-12(2)29(3)23(30)13-5-6-15-19(8-13)32-22-20(15)21(26-11-27-22)28-17-7-14(10-24)16(25)9-18(17)31-4/h7,9-13,24H,5-6,8,25H2,1-4H3,(H,26,27,28)/p+1/t13-/m0/s1
InChIKey	TWCANFPCPKPSEV-ZDUSSCGKSA-O
XLogP	2.18
TPSA	118.96 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The IUPAC name of [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (CID 163985676) is [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

What is the SMILES notation for [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The canonical SMILES for [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is COc1cc(N)c(C=[NH2+])cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C(C)C)C3.

What is the InChIKey of [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The InChIKey is TWCANFPCPKPSEV-ZDUSSCGKSA-O. The full InChI is InChI=1S/C23H28N6O2S/c1-12(2)29(3)23(30)13-5-6-15-19(8-13)32-22-20(15)21(26-11-27-22)28-17-7-14(10-24)16(25)9-18(17)31-4/h7,9-13,24H,5-6,8,25H2,1-4H3,(H,26,27,28)/p+1/t13-/m0/s1.

What are the key properties of [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

[2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium has a molecular weight of 453.59 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-methoxy-5-[[(7S)-7-[methyl(propan-2-yl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is sourced from PubChem (CID 163985676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).