1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea

C19H27N5O3S — CID 118320872

IUPAC1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])CC(C(=O)c2cccs2)=C[C@H]1OC(CC)CC
InChIInChI=1S/C19H27N5O3S/c1-4-13(5-2)27-15-11-12(18(25)16-8-7-9-28-16)10-14(23-24-20)17(15)22-19(26)21-6-3/h7-9,11,13-15,17H,4-6,10H2,1-3H3,(H2,21,22,26)/t14-,15+,17+/m0/s1
InChIKeyBSHRJCNMQIZNSJ-ZMSDIMECSA-N
MW405.52 g/mol
LogP4.20
Rot. Bonds9

About 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea

1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea (PubChem CID 118320872) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea
PubChem CID118320872
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])CC(C(=O)c2cccs2)=C[C@H]1OC(CC)CC
InChIInChI=1S/C19H27N5O3S/c1-4-13(5-2)27-15-11-12(18(25)16-8-7-9-28-16)10-14(23-24-20)17(15)22-19(26)21-6-3/h7-9,11,13-15,17H,4-6,10H2,1-3H3,(H2,21,22,26)/t14-,15+,17+/m0/s1
InChIKeyBSHRJCNMQIZNSJ-ZMSDIMECSA-N
XLogP4.20
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea?
The IUPAC name of 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea (CID 118320872) is 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea.
What is the SMILES notation for 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea?
The canonical SMILES for 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea is CCNC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])CC(C(=O)c2cccs2)=C[C@H]1OC(CC)CC.
What is the InChIKey of 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea?
The InChIKey is BSHRJCNMQIZNSJ-ZMSDIMECSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-4-13(5-2)27-15-11-12(18(25)16-8-7-9-28-16)10-14(23-24-20)17(15)22-19(26)21-6-3/h7-9,11,13-15,17H,4-6,10H2,1-3H3,(H2,21,22,26)/t14-,15+,17+/m0/s1.
What are the key properties of 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea?
1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea has a molecular weight of 405.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,6S)-6-azido-2-pentan-3-yloxy-4-(thiophene-2-carbonyl)cyclohex-3-en-1-yl]-3-ethylurea is sourced from PubChem (CID 118320872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).